1-methyl-3-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 625946
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: c12nc(c3c(nn(c3)C)c3ccccc3)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C19H16N6S/c1-24-12-15(17(23-24)13-6-3-2-4-7-13)18-21-16-10-20-25(19(16)22-18)11-14-8-5-9-26-14/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: ZYNZZQQRQLAPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 1-methyl-3-phenyl-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazole
• 别名: 5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.0
• 极化表面积: 64.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.668479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8121367
• LogD (pH = 7.4): 3.8013844
• Log P: 3.8214374
• 摩尔折射率: 134.3457 cm^3
• 极化性: 40.60342 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4